N-[2-[(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-8-yl)oxy]ethyl]-4-(4-methoxyphenyl)butan-1-amine

C24H32FNO3 — CID 10739820

IUPACN-[2-[(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-8-yl)oxy]ethyl]-4-(4-methoxyphenyl)butan-1-amine
SMILESCOc1ccc(CCCCNCCOc2cc(F)cc3c2OC(C)(C)CC3)cc1
InChIInChI=1S/C24H32FNO3/c1-24(2)12-11-19-16-20(25)17-22(23(19)29-24)28-15-14-26-13-5-4-6-18-7-9-21(27-3)10-8-18/h7-10,16-17,26H,4-6,11-15H2,1-3H3
InChIKeyLXKQQGFVXIEZTH-UHFFFAOYSA-N
MW401.52 g/mol
LogP4.93
Rot. Bonds10

About N-[2-[(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-8-yl)oxy]ethyl]-4-(4-methoxyphenyl)butan-1-amine

N-[2-[(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-8-yl)oxy]ethyl]-4-(4-methoxyphenyl)butan-1-amine (PubChem CID 10739820) has the molecular formula C24H32FNO3 and a molecular weight of 401.52 g/mol. Its IUPAC name is N-[2-[(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-8-yl)oxy]ethyl]-4-(4-methoxyphenyl)butan-1-amine.

Molecular Properties

Compound NameN-[2-[(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-8-yl)oxy]ethyl]-4-(4-methoxyphenyl)butan-1-amine
PubChem CID10739820
Molecular FormulaC24H32FNO3
Molecular Weight401.52 g/mol
Exact Mass401.24
IUPAC NameN-[2-[(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-8-yl)oxy]ethyl]-4-(4-methoxyphenyl)butan-1-amine
SMILESCOc1ccc(CCCCNCCOc2cc(F)cc3c2OC(C)(C)CC3)cc1
InChIInChI=1S/C24H32FNO3/c1-24(2)12-11-19-16-20(25)17-22(23(19)29-24)28-15-14-26-13-5-4-6-18-7-9-21(27-3)10-8-18/h7-10,16-17,26H,4-6,11-15H2,1-3H3
InChIKeyLXKQQGFVXIEZTH-UHFFFAOYSA-N
XLogP4.93
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.52
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[2-[(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-8-yl)oxy]ethyl]-4-(4-methoxyphenyl)butan-1-amine with MolForge

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Related Compounds

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4-chloro-N-[2-(4-methoxyphenyl)ethyl]butan-1-amine
CID 106844226
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Frequently Asked Questions

What is the IUPAC name of N-[2-[(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-8-yl)oxy]ethyl]-4-(4-methoxyphenyl)butan-1-amine?
The IUPAC name of N-[2-[(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-8-yl)oxy]ethyl]-4-(4-methoxyphenyl)butan-1-amine (CID 10739820) is N-[2-[(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-8-yl)oxy]ethyl]-4-(4-methoxyphenyl)butan-1-amine.
What is the SMILES notation for N-[2-[(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-8-yl)oxy]ethyl]-4-(4-methoxyphenyl)butan-1-amine?
The canonical SMILES for N-[2-[(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-8-yl)oxy]ethyl]-4-(4-methoxyphenyl)butan-1-amine is COc1ccc(CCCCNCCOc2cc(F)cc3c2OC(C)(C)CC3)cc1.
What is the InChIKey of N-[2-[(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-8-yl)oxy]ethyl]-4-(4-methoxyphenyl)butan-1-amine?
The InChIKey is LXKQQGFVXIEZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FNO3/c1-24(2)12-11-19-16-20(25)17-22(23(19)29-24)28-15-14-26-13-5-4-6-18-7-9-21(27-3)10-8-18/h7-10,16-17,26H,4-6,11-15H2,1-3H3.
What are the key properties of N-[2-[(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-8-yl)oxy]ethyl]-4-(4-methoxyphenyl)butan-1-amine?
N-[2-[(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-8-yl)oxy]ethyl]-4-(4-methoxyphenyl)butan-1-amine has a molecular weight of 401.52 g/mol, XLogP of 4.93, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-8-yl)oxy]ethyl]-4-(4-methoxyphenyl)butan-1-amine is sourced from PubChem (CID 10739820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).